Compound Detail

CHEMBL4168811

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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4168811
Phase	Preclinical
Structure Type	MOL
InChI Key	FGFZBTQWDLZHSI-ZIADKAODSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

3.63

ALogP

HBA

HBD

100.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.12	8.12	7.6	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.0	8.0	10.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	7.6	7.6	25.0	1
Platelet-derived growth factor receptor CHEMBL2096980	IC50	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.96	6.96	110.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.8	5.8	1600.0	1

Parameter	Value	Units	Species
AUC	2964.0	ng.hr.mL-1	Canis lupus familiaris
AUC	6406.0	ng.hr.mL-1	Rattus norvegicus
AUC	17004.0	ng.hr.mL-1	Mus musculus
F	29.0	%	Canis lupus familiaris
F	68.0	%	Rattus norvegicus
F	51.0	%	Mus musculus
T1/2	3.3	hr	Canis lupus familiaris
T1/2	4.8	hr	Rattus norvegicus
T1/2	4.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	7.6	nM	8.12	Inhibition of recombinant RET (unknown origin) by off-chip mobility shift assay	29152045
Mast/stem cell growth factor receptor Kit	IC50	=	10.0	nM	8.0	Inhibition of recombinant c-KIT (unknown origin) by off-chip mobility shift assa...	29152045
Platelet-derived growth factor receptor beta	IC50	=	25.0	nM	7.6	Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift ...	29152045
Platelet-derived growth factor receptor	IC50	=	100.0	nM	7.0	Inhibition of PDGFR in mouse NIH/3T3 cells assessed as reduction in recombinant ...	29152045
Vascular endothelial growth factor receptor 2	IC50	=	110.0	nM	6.96	Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift ass...	29152045
Fibroblast growth factor receptor 1	IC50	=	1600.0	nM	5.8	Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assa...	29152045

PubMed	DOI	Target Context	# Activities
29152045	10.1021/acsmedchemlett.7b00164	Mus musculus	5
29152045	10.1021/acsmedchemlett.7b00164	Canis familiaris	3
29152045	10.1021/acsmedchemlett.7b00164	Rattus norvegicus	3
29152045	10.1021/acsmedchemlett.7b00164	Mast/stem cell growth factor receptor Kit	2
29152045	10.1021/acsmedchemlett.7b00164	Proto-oncogene tyrosine-protein kinase receptor Ret	2
29152045	10.1021/acsmedchemlett.7b00164	Tyrosine-protein kinase Fyn	1
29152045	10.1021/acsmedchemlett.7b00164	Receptor-type tyrosine-protein kinase FLT3	1
29152045	10.1021/acsmedchemlett.7b00164	Platelet-derived growth factor receptor alpha	1
29152045	10.1021/acsmedchemlett.7b00164	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29152045	10.1021/acsmedchemlett.7b00164	Platelet-derived growth factor receptor	1
29152045	10.1021/acsmedchemlett.7b00164	Vascular endothelial growth factor receptor 2	1
29152045	10.1021/acsmedchemlett.7b00164	Platelet-derived growth factor receptor beta	1
29152045	10.1021/acsmedchemlett.7b00164	Fibroblast growth factor receptor 1	1

Data from ChEMBL 36 via Core Engine